(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile

C72H37N9O4S4 — CID 177314573

IUPAC(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile
SMILESCOc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)n(-c4ccc(C)cc4)c3c1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C72H37N9O4S4/c1-36-6-12-45(13-7-36)72(46-14-8-37(2)9-15-46)56-26-61(70-59(85-5)25-49(87-70)23-55-63(44(34-79)35-80)51-19-40(29-74)42(31-76)21-53(51)67(55)83)89-68(56)71-64(72)65-60(88-71)27-57(81(65)47-16-10-38(3)11-17-47)69-58(84-4)24-48(86-69)22-54-62(43(32-77)33-78)50-18-39(28-73)41(30-75)20-52(50)66(54)82/h6-27H,1-5H3/b54-22-,55-23-
InChIKeyBFSSCPUAUZWKQY-YSWVUFCFSA-N
MW1220.41 g/mol
LogP16.16
Rot. Bonds9

About (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile

(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile (PubChem CID 177314573) has the molecular formula C72H37N9O4S4 and a molecular weight of 1220.41 g/mol. Its IUPAC name is (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile
PubChem CID177314573
Molecular FormulaC72H37N9O4S4
Molecular Weight1220.41 g/mol
Exact Mass1219.19
IUPAC Name(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile
SMILESCOc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)n(-c4ccc(C)cc4)c3c1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C72H37N9O4S4/c1-36-6-12-45(13-7-36)72(46-14-8-37(2)9-15-46)56-26-61(70-59(85-5)25-49(87-70)23-55-63(44(34-79)35-80)51-19-40(29-74)42(31-76)21-53(51)67(55)83)89-68(56)71-64(72)65-60(88-71)27-57(81(65)47-16-10-38(3)11-17-47)69-58(84-4)24-48(86-69)22-54-62(43(32-77)33-78)50-18-39(28-73)41(30-75)20-52(50)66(54)82/h6-27H,1-5H3/b54-22-,55-23-
InChIKeyBFSSCPUAUZWKQY-YSWVUFCFSA-N
XLogP16.16
TPSA247.85 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.41
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?
The IUPAC name of (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile (CID 177314573) is (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile.
What is the SMILES notation for (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?
The canonical SMILES for (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile is COc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)n(-c4ccc(C)cc4)c3c1C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?
The InChIKey is BFSSCPUAUZWKQY-YSWVUFCFSA-N. The full InChI is InChI=1S/C72H37N9O4S4/c1-36-6-12-45(13-7-36)72(46-14-8-37(2)9-15-46)56-26-61(70-59(85-5)25-49(87-70)23-55-63(44(34-79)35-80)51-19-40(29-74)42(31-76)21-53(51)67(55)83)89-68(56)71-64(72)65-60(88-71)27-57(81(65)47-16-10-38(3)11-17-47)69-58(84-4)24-48(86-69)22-54-62(43(32-77)33-78)50-18-39(28-73)41(30-75)20-52(50)66(54)82/h6-27H,1-5H3/b54-22-,55-23-.
What are the key properties of (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?
(2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile has a molecular weight of 1220.41 g/mol, XLogP of 16.16, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-[11-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-3,14,14-tris(4-methylphenyl)-7,10-dithia-3-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 177314573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).